#------------------------------------------------------------------------------ #$Date: 2019-09-11 06:44:26 +0300 (Wed, 11 Sep 2019) $ #$Revision: 218152 $ #$URL: file:///home/coder/svn-repositories/cod/hkl/2/10/84/2108472.hkl $ #------------------------------------------------------------------------------ # # This file is available in the Crystallography Open Database (COD), # http://www.crystallography.net/. The original data for this entry # were provided by IUCr Journals, http://journals.iucr.org/. # # The file may be used within the scientific community so long as # proper attribution is given to the journal article from which the # data were obtained. # data_2108472 _cell_angle_alpha 90.000 _cell_angle_beta 90.000 _cell_angle_gamma 90.000 _cell_length_a 12.8918 _cell_length_b 12.8918 _cell_length_c 29.5087 _exptl_crystal_F_000 2208.00 _reflns_d_resolution_high 0.7990 _cod_data_source_file xk5057cocr1lsup4.hkl _cod_data_source_block cocr1l _shelx_title ' cocr1l in P41212 No92' _shelx_refln_list_code 4 _shelx_f_calc_maximum 294.21 _shelx_f_squared_multiplier 1.000 loop_ _space_group_symop_operation_xyz 'x, y, z' '-y+1/2, x+1/2, z+1/4' '-x, -y, z+1/2' 'y+1/2, -x+1/2, z+3/4' 'x+1/2, -y+1/2, -z+3/4' '-x+1/2, y+1/2, -z+1/4' 'y, x, -z' '-y, -x, -z+1/2' loop_ _refln_index_h _refln_index_k _refln_index_l _refln_F_squared_calc _refln_F_squared_meas _refln_F_squared_sigma _refln_observed_status 1 1 0 16332.15 13093.78 442.58 o 0 2 0 116.22 29.93 8.51 o 1 2 0 19700.23 19267.06 198.54 o 2 2 0 19246.94 22466.10 117.67 o 1 3 0 1168.79 629.88 11.40 o 2 3 0 12784.36 11640.35 58.85 o 3 3 0 581.22 798.36 23.81 o 0 4 0 3756.80 3138.76 69.18 o 1 4 0 1439.60 1388.86 18.54 o 2 4 0 1374.30 903.61 13.66 o 3 4 0 3464.99 3812.51 40.14 o 4 4 0 34106.67 37030.12 315.47 o 1 5 0 6.37 18.69 2.95 o 2 5 0 135.13 282.96 9.12 o 3 5 0 390.70 415.47 15.39 o 4 5 0 2524.45 3030.03 54.36 o 5 5 0 4303.07 4408.87 162.48 o 0 6 0 421.71 221.78 14.60 o 1 6 0 2306.90 2655.34 35.71 o 2 6 0 6893.30 7410.12 124.15 o 3 6 0 1041.81 806.21 32.91 o 4 6 0 217.09 214.89 19.20 o 5 6 0 723.01 709.50 35.38 o 6 6 0 3358.72 3061.61 134.74 o 1 7 0 801.91 923.25 27.08 o 2 7 0 6408.84 5958.36 115.33 o 3 7 0 193.95 187.25 16.94 o 4 7 0 792.21 723.51 35.78 o 5 7 0 351.70 375.31 15.20 o 6 7 0 3183.62 3595.12 56.46 o 7 7 0 1.88 16.22 5.27 o 0 8 0 6889.32 7143.58 116.45 o 1 8 0 139.66 95.22 10.18 o 2 8 0 7.78 8.42 6.74 o 3 8 0 297.19 242.30 13.12 o 4 8 0 429.30 441.28 11.41 o 5 8 0 530.12 509.36 12.91 o 6 8 0 36.03 50.14 4.59 o 7 8 0 912.86 785.23 18.15 o 8 8 0 2756.46 2759.10 53.15 o 1 9 0 72.66 109.24 5.21 o 2 9 0 646.72 545.27 11.78 o 3 9 0 21.79 25.63 2.66 o 4 9 0 156.58 146.88 6.37 o 5 9 0 1127.18 1151.05 23.01 o 6 9 0 511.51 600.63 14.99 o 7 9 0 1649.42 1711.48 32.53 o 8 9 0 110.15 139.87 8.92 o 9 9 0 5004.94 5442.16 167.98 o 0 10 0 414.97 382.27 14.64 o 1 10 0 492.34 538.29 13.66 o 2 10 0 1914.43 1837.05 21.79 o 3 10 0 53.10 41.36 3.47 o 4 10 0 7.67 10.44 2.76 o 5 10 0 381.16 442.80 11.39 o 6 10 0 193.77 269.49 10.65 o 7 10 0 1155.98 1067.22 25.44 o 8 10 0 732.60 611.08 15.87 o 9 10 0 14.92 20.55 3.95 o 10 10 0 1977.37 2373.62 88.69 o 1 11 0 741.76 801.67 18.52 o 2 11 0 157.29 154.19 7.25 o 3 11 0 4112.89 4028.22 64.25 o 4 11 0 625.85 702.67 13.95 o 5 11 0 2602.64 2723.80 29.36 o 6 11 0 53.14 54.12 5.89 o 7 11 0 755.62 731.52 15.55 o 8 11 0 27.33 38.18 4.15 o 9 11 0 33.68 40.88 4.60 o 10 11 0 328.12 361.20 15.13 o 11 11 0 80.39 76.75 7.58 o 0 12 0 9.28 18.96 6.78 o 1 12 0 427.37 422.80 12.70 o 2 12 0 1018.26 1002.21 18.78 o 3 12 0 666.70 724.14 16.90 o 4 12 0 485.74 425.69 23.65 o 5 12 0 12.70 27.25 3.73 o 6 12 0 73.35 63.33 4.71 o 7 12 0 389.75 409.92 14.94 o 8 12 0 75.12 98.81 6.05 o 9 12 0 49.22 53.32 4.24 o 10 12 0 67.85 53.25 3.62 o 1 13 0 8.07 17.67 3.30 o 2 13 0 0.29 7.50 2.19 o 3 13 0 7.96 13.23 3.98 o 4 13 0 5319.03 6072.11 58.49 o 5 13 0 1.96 3.91 2.33 o 6 13 0 10.56 16.51 3.00 o 7 13 0 146.96 118.51 6.63 o 8 13 0 253.51 353.33 15.79 o 9 13 0 440.96 371.03 26.80 o 0 14 0 103.32 135.14 9.34 o 1 14 0 1.44 6.08 2.02 o 2 14 0 1157.12 1349.88 20.90 o 3 14 0 97.56 105.96 7.33 o 4 14 0 578.54 595.27 14.57 o 5 14 0 570.69 592.84 22.92 o 6 14 0 23.80 28.85 3.35 o 7 14 0 416.17 336.81 9.60 o 1 15 0 38.95 32.38 3.26 o 2 15 0 13.92 6.17 1.78 o 3 15 0 352.01 329.33 8.35 o 4 15 0 0.69 5.25 2.00 o 5 15 0 302.10 159.34 45.21 o 0 16 0 4.34 6.81 3.85 o 1 16 0 67.46 59.22 6.32 o 0 1 1 16027.78 17391.54 320.18 o 1 1 1 4.00 117.78 16.23 o -1 2 1 736.26 636.21 14.08 o 0 2 1 4440.43 5300.86 31.06 o 1 2 1 674.30 577.32 15.92 o 2 2 1 566.52 785.82 12.81 o -2 3 1 3055.35 2637.42 27.38 o -1 3 1 608.99 513.74 16.74 o 0 3 1 19815.71 18158.65 121.73 o 1 3 1 682.83 537.02 18.43 o 2 3 1 3245.65 2673.75 46.63 o 3 3 1 1770.34 1657.64 32.27 o -3 4 1 7043.79 7709.10 70.09 o -2 4 1 2373.12 2366.74 44.60 o -1 4 1 4149.15 3151.21 31.59 o 0 4 1 5216.71 4981.44 63.91 o 1 4 1 4200.55 3199.43 28.34 o 2 4 1 2316.79 2184.36 40.98 o 3 4 1 6830.25 7490.74 71.41 o 4 4 1 15050.54 13506.71 170.14 o -4 5 1 5146.87 5267.61 91.90 o -3 5 1 863.83 553.48 15.15 o -2 5 1 1562.90 1346.62 20.31 o -1 5 1 415.58 412.37 13.31 o 0 5 1 578.66 298.44 10.62 o 1 5 1 508.77 535.20 19.08 o 2 5 1 1409.26 1137.65 38.28 o 3 5 1 950.18 613.62 20.11 o 4 5 1 4931.43 5178.46 124.80 o 5 5 1 1018.48 1062.54 36.02 o -5 6 1 4630.67 4719.00 100.85 o -4 6 1 328.36 297.71 22.67 o -3 6 1 290.10 304.27 20.54 o -2 6 1 1076.87 1168.17 26.22 o -1 6 1 1897.94 1698.22 28.53 o 0 6 1 97.12 92.90 9.88 o 1 6 1 1963.27 1754.58 30.12 o 2 6 1 1087.57 1183.07 23.86 o 3 6 1 233.74 264.76 13.94 o 4 6 1 294.61 241.99 25.99 o 5 6 1 4928.88 5236.62 97.78 o 6 6 1 2732.48 2596.65 79.16 o -6 7 1 2006.81 2021.50 27.90 o -5 7 1 376.66 358.34 12.17 o -4 7 1 410.58 433.34 29.42 o -3 7 1 2593.22 2336.12 72.68 o -2 7 1 601.89 540.25 29.26 o -1 7 1 700.50 686.04 21.40 o 0 7 1 1075.59 1139.28 25.34 o 1 7 1 666.15 637.44 22.71 o 2 7 1 636.83 534.84 28.33 o 3 7 1 2854.57 2721.75 89.41 o 4 7 1 327.94 368.88 26.31 o 5 7 1 367.69 333.36 13.54 o 6 7 1 1888.00 1988.76 31.35 o 7 7 1 26.25 14.12 3.39 o -7 8 1 1637.50 1607.69 38.75 o -6 8 1 408.73 387.25 12.45 o -5 8 1 2418.15 2318.86 31.27 o -4 8 1 922.44 914.76 17.83 o -3 8 1 660.19 653.17 25.19 o -2 8 1 478.94 489.77 26.69 o -1 8 1 844.18 871.77 29.61 o 0 8 1 211.41 144.04 11.82 o 1 8 1 876.97 888.72 29.81 o 2 8 1 516.57 479.77 30.32 o 3 8 1 654.31 683.71 21.60 o 4 8 1 1079.81 1094.12 19.20 o 5 8 1 2283.79 2082.27 28.84 o 6 8 1 391.90 347.13 10.34 o 7 8 1 1513.23 1469.86 22.74 o 8 8 1 54.28 138.31 8.17 o -8 9 1 1547.33 1471.86 24.77 o -7 9 1 1381.66 1418.23 28.01 o -6 9 1 211.68 196.99 7.69 o -5 9 1 248.99 216.77 8.41 o -4 9 1 4700.44 4399.14 35.82 o -3 9 1 191.17 208.82 8.74 o -2 9 1 147.87 129.41 5.88 o -1 9 1 541.52 480.80 10.67 o 0 9 1 493.66 458.15 10.21 o 1 9 1 453.61 416.31 10.45 o 2 9 1 131.40 107.24 5.35 o 3 9 1 152.45 137.91 6.63 o 4 9 1 4737.94 4411.94 58.05 o 5 9 1 261.72 248.76 8.91 o 6 9 1 248.78 226.54 8.74 o 7 9 1 1355.71 1325.85 24.47 o 8 9 1 1747.91 1767.97 30.17 o 9 9 1 294.72 283.04 14.62 o -9 10 1 559.53 586.47 14.32 o -8 10 1 123.79 139.37 8.11 o -7 10 1 912.66 891.48 18.27 o -6 10 1 1418.96 1392.69 27.12 o -5 10 1 332.27 375.48 10.01 o -4 10 1 1.21 7.03 2.08 o -3 10 1 384.00 454.84 11.75 o -2 10 1 3023.31 3060.00 43.44 o -1 10 1 356.05 324.25 20.18 o 0 10 1 1.99 10.22 5.78 o 1 10 1 404.59 362.97 9.96 o 2 10 1 3034.72 3076.86 34.14 o 3 10 1 339.48 365.56 9.93 o 4 10 1 1.67 12.51 2.36 o 5 10 1 331.95 358.34 10.09 o 6 10 1 1306.07 1255.03 23.90 o 7 10 1 1040.46 970.35 25.15 o 8 10 1 125.95 137.13 7.57 o 9 10 1 587.58 630.57 14.73 o 10 10 1 45.67 52.83 12.17 o -10 11 1 157.22 160.60 8.47 o -9 11 1 137.21 151.97 7.72 o -8 11 1 125.26 177.03 8.20 o -7 11 1 17.09 12.17 2.69 o -6 11 1 968.31 1149.92 18.81 o -5 11 1 299.86 338.45 10.96 o -4 11 1 630.36 636.55 13.48 o -3 11 1 832.44 897.23 16.41 o -2 11 1 356.66 359.08 10.84 o -1 11 1 418.61 417.27 12.66 o 0 11 1 607.30 592.57 17.55 o 1 11 1 395.44 383.47 11.40 o 2 11 1 308.31 323.22 14.31 o 3 11 1 856.65 928.46 17.03 o 4 11 1 705.65 714.39 14.04 o 5 11 1 350.84 391.94 11.61 o 6 11 1 1079.08 1251.65 19.58 o 7 11 1 23.74 13.73 3.27 o 8 11 1 118.49 166.24 8.01 o 9 11 1 126.42 140.15 6.82 o 10 11 1 203.50 204.08 8.14 o 11 11 1 54.37 56.22 4.24 o -10 12 1 121.69 103.09 5.17 o -9 12 1 97.94 97.28 6.23 o -8 12 1 293.58 300.30 10.43 o -7 12 1 456.56 578.41 20.03 o -6 12 1 170.88 171.21 7.44 o -5 12 1 258.22 262.98 13.69 o -4 12 1 992.10 926.45 19.79 o -3 12 1 528.23 600.35 16.06 o -2 12 1 36.35 44.03 4.33 o -1 12 1 556.51 548.75 15.17 o 0 12 1 2862.14 2961.19 38.39 o 1 12 1 500.33 485.15 18.61 o 2 12 1 45.65 73.04 6.72 o 3 12 1 476.89 525.48 19.39 o 4 12 1 1061.70 1027.24 19.99 o 5 12 1 214.35 230.20 12.90 o 6 12 1 202.69 175.25 7.21 o 7 12 1 449.43 575.67 14.66 o 8 12 1 291.00 298.92 9.92 o 9 12 1 88.66 105.58 5.60 o 10 12 1 132.14 119.62 8.52 o -9 13 1 505.87 456.05 13.64 o -8 13 1 377.53 354.53 10.71 o -7 13 1 28.99 30.31 7.40 o -6 13 1 311.17 375.20 11.25 o -5 13 1 135.36 141.90 7.39 o -4 13 1 304.51 354.38 13.27 o -3 13 1 853.11 1017.89 21.41 o -2 13 1 159.20 178.06 9.39 o -1 13 1 209.67 218.99 8.92 o 0 13 1 6.95 11.10 2.52 o 1 13 1 183.21 182.91 11.78 o 2 13 1 193.22 217.62 9.04 o 3 13 1 903.65 1058.09 31.00 o 4 13 1 274.86 330.88 12.78 o 5 13 1 153.38 155.51 7.52 o 6 13 1 328.66 394.14 15.20 o 7 13 1 29.37 35.70 5.05 o 8 13 1 356.66 358.71 19.40 o 9 13 1 482.30 395.58 12.02 o -7 14 1 61.36 51.31 4.34 o -6 14 1 641.63 575.11 17.39 o -5 14 1 283.33 257.10 9.67 o -4 14 1 115.46 120.88 6.89 o -3 14 1 203.43 205.41 8.13 o -2 14 1 636.09 679.26 15.05 o -1 14 1 337.24 365.11 18.50 o 0 14 1 369.37 420.55 13.12 o 1 14 1 312.58 307.29 13.51 o 2 14 1 657.14 706.75 22.45 o 3 14 1 244.69 275.97 11.32 o 4 14 1 108.20 98.57 7.98 o 5 14 1 309.88 295.43 10.48 o 6 14 1 572.62 539.77 15.93 o 7 14 1 55.26 47.63 7.05 o -5 15 1 42.64 26.45 3.63 o -4 15 1 609.85 541.37 19.55 o -3 15 1 105.18 93.52 5.56 o -2 15 1 309.86 301.66 11.40 o -1 15 1 139.43 140.80 6.44 o 0 15 1 46.43 42.10 3.63 o 1 15 1 139.43 147.50 7.69 o 2 15 1 239.92 234.44 9.28 o 3 15 1 139.15 126.67 9.34 o 4 15 1 647.66 577.76 18.32 o 5 15 1 33.23 50.83 25.39 o -1 16 1 736.50 539.63 17.46 o 0 16 1 2.85 3.13 2.06 o 1 16 1 779.59 534.04 17.53 o 0 1 2 1437.80 2232.04 26.28 o 1 1 2 1078.72 1326.98 33.64 o -1 2 2 17637.08 15054.30 70.01 o 0 2 2 10.76 17.49 3.49 o 1 2 2 17345.84 15022.95 257.89 o 2 2 2 25282.31 24581.05 132.31 o -2 3 2 30039.97 29900.92 281.07 o -1 3 2 22454.12 23418.24 162.30 o 0 3 2 10230.29 10698.21 83.40 o 1 3 2 21699.80 22181.59 184.90 o 2 3 2 30409.94 31556.04 324.99 o 3 3 2 35840.38 34649.45 231.30 o -3 4 2 816.02 892.54 29.02 o -2 4 2 719.43 474.41 13.77 o -1 4 2 834.37 761.32 18.64 o 0 4 2 79.75 61.75 4.95 o 1 4 2 845.50 808.28 18.92 o 2 4 2 762.32 563.03 17.91 o 3 4 2 782.71 856.41 22.77 o 4 4 2 6.80 13.81 3.90 o -4 5 2 449.81 460.95 18.48 o -3 5 2 13244.02 13699.20 166.34 o -2 5 2 2817.46 2254.69 29.57 o -1 5 2 7157.08 6287.29 57.59 o 0 5 2 3095.64 3053.41 54.02 o 1 5 2 7206.03 6324.44 78.37 o 2 5 2 2981.92 2428.33 27.01 o 3 5 2 12518.62 12743.83 174.91 o 4 5 2 459.63 491.85 24.79 o 5 5 2 126.93 148.51 12.88 o -5 6 2 2229.16 2510.22 62.30 o -4 6 2 21.69 8.47 6.16 o -3 6 2 5145.01 4721.61 104.21 o -2 6 2 2351.81 2334.26 37.55 o -1 6 2 1382.91 1268.60 24.55 o 0 6 2 377.59 297.85 13.05 o 1 6 2 1125.88 970.45 30.88 o 2 6 2 2365.65 2361.25 36.85 o 3 6 2 4921.16 4636.48 120.86 o 4 6 2 17.96 7.17 6.03 o 5 6 2 2257.66 2538.52 61.24 o 6 6 2 667.58 643.34 24.58 o -6 7 2 1583.28 1658.34 26.57 o -5 7 2 1295.62 1365.59 25.15 o -4 7 2 2013.50 2000.23 56.83 o -3 7 2 253.63 146.20 15.39 o -2 7 2 2120.81 1974.99 63.48 o -1 7 2 1787.01 1575.05 37.58 o 0 7 2 443.29 606.74 18.58 o 1 7 2 1691.16 1534.79 35.53 o 2 7 2 2121.15 1979.13 46.97 o 3 7 2 282.43 230.48 21.14 o 4 7 2 1973.06 1980.96 62.22 o 5 7 2 1460.06 1524.65 28.60 o 6 7 2 1612.83 1611.14 22.71 o 7 7 2 2143.78 1919.44 24.79 o -7 8 2 2295.37 2315.67 31.89 o -6 8 2 732.67 794.59 14.83 o -5 8 2 171.32 195.72 7.17 o -4 8 2 3228.52 3505.08 52.20 o -3 8 2 26.83 15.97 8.11 o -2 8 2 236.97 294.28 20.74 o -1 8 2 954.82 906.54 30.47 o 0 8 2 1473.20 1470.06 37.94 o 1 8 2 933.02 891.58 30.11 o 2 8 2 233.55 261.81 23.82 o 3 8 2 31.48 31.39 6.15 o 4 8 2 3075.92 3202.29 43.61 o 5 8 2 195.88 193.72 10.18 o 6 8 2 746.45 824.32 17.09 o 7 8 2 2318.16 2328.94 29.60 o 8 8 2 2452.70 2628.16 32.12 o -8 9 2 109.15 101.85 7.02 o -7 9 2 129.86 94.51 5.88 o -6 9 2 747.59 903.14 15.73 o -5 9 2 105.11 113.14 6.00 o -4 9 2 1075.80 986.51 16.27 o -3 9 2 382.50 358.33 8.96 o -2 9 2 525.75 505.41 11.41 o -1 9 2 140.68 139.55 5.98 o 0 9 2 496.89 504.98 12.91 o 1 9 2 117.69 125.38 5.78 o 2 9 2 547.30 511.72 10.84 o 3 9 2 370.48 393.61 9.64 o 4 9 2 932.80 849.21 15.56 o 5 9 2 68.44 81.99 5.29 o 6 9 2 726.09 836.88 17.54 o 7 9 2 177.86 171.10 8.47 o 8 9 2 137.39 113.60 6.87 o 9 9 2 502.49 539.77 14.53 o -9 10 2 582.39 594.26 20.91 o -8 10 2 19.26 28.57 4.16 o -7 10 2 121.12 129.35 7.47 o -6 10 2 115.08 117.42 6.90 o -5 10 2 0.24 16.99 2.71 o -4 10 2 361.71 427.30 10.40 o -3 10 2 3504.40 3478.02 30.41 o -2 10 2 250.16 261.76 8.28 o -1 10 2 728.12 712.22 18.15 o 0 10 2 540.71 474.44 13.49 o 1 10 2 777.83 737.89 14.97 o 2 10 2 180.20 190.62 7.29 o 3 10 2 3599.58 3618.58 39.44 o 4 10 2 316.62 351.97 9.88 o 5 10 2 0.99 13.07 2.52 o 6 10 2 113.15 128.18 7.70 o 7 10 2 119.53 151.30 8.80 o 8 10 2 29.59 32.03 4.04 o 9 10 2 558.02 555.07 18.72 o 10 10 2 626.90 550.11 25.68 o -10 11 2 416.80 429.45 26.95 o -9 11 2 95.29 87.39 5.72 o -8 11 2 62.77 62.72 5.33 o -7 11 2 540.67 538.46 13.32 o -6 11 2 446.41 417.51 11.58 o -5 11 2 998.10 1024.38 17.19 o -4 11 2 619.53 675.71 13.94 o -3 11 2 554.85 494.92 13.60 o -2 11 2 606.00 603.76 13.88 o -1 11 2 171.61 207.12 13.91 o 0 11 2 375.86 356.55 11.07 o 1 11 2 164.04 168.91 8.91 o 2 11 2 587.48 587.20 15.06 o 3 11 2 534.85 488.15 13.02 o 4 11 2 689.91 726.50 14.82 o 5 11 2 980.04 1004.46 17.37 o 6 11 2 416.08 393.11 11.10 o 7 11 2 600.23 634.98 17.88 o 8 11 2 83.48 98.01 6.35 o 9 11 2 100.06 104.77 5.99 o 10 11 2 407.36 465.80 14.01 o 11 11 2 71.75 56.17 7.67 o -10 12 2 31.64 36.28 5.86 o -9 12 2 64.39 75.45 5.99 o -8 12 2 96.78 107.39 9.03 o -7 12 2 352.11 397.59 11.22 o -6 12 2 190.72 191.32 8.09 o -5 12 2 126.36 168.52 8.11 o -4 12 2 349.81 425.20 12.69 o -3 12 2 949.52 1031.58 23.57 o -2 12 2 426.00 454.10 14.17 o -1 12 2 2009.79 2095.23 26.22 o 0 12 2 465.82 449.99 13.55 o 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